1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea

C21H21N3OS — CID 133216330

IUPAC1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
SMILESCOc1ccc(NC(=S)NC(c2ccccc2)c2cccc(C)c2)cn1
InChIInChI=1S/C21H21N3OS/c1-15-7-6-10-17(13-15)20(16-8-4-3-5-9-16)24-21(26)23-18-11-12-19(25-2)22-14-18/h3-14,20H,1-2H3,(H2,23,24,26)
InChIKeyVSKVVRDCXUIURZ-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.47
Rot. Bonds5

About 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea

1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea (PubChem CID 133216330) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
PubChem CID133216330
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
SMILESCOc1ccc(NC(=S)NC(c2ccccc2)c2cccc(C)c2)cn1
InChIInChI=1S/C21H21N3OS/c1-15-7-6-10-17(13-15)20(16-8-4-3-5-9-16)24-21(26)23-18-11-12-19(25-2)22-14-18/h3-14,20H,1-2H3,(H2,23,24,26)
InChIKeyVSKVVRDCXUIURZ-UHFFFAOYSA-N
XLogP4.47
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
1-(6-methoxy-3-pyridinyl)-3-(3-methyl-1-phenylbutyl)thiourea
CID 133215604
1-[(R)-(3-methylphenyl)-phenylmethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100727636
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133216326
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(R)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727004

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea (CID 133216330) is 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea is COc1ccc(NC(=S)NC(c2ccccc2)c2cccc(C)c2)cn1.
What is the InChIKey of 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is VSKVVRDCXUIURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-15-7-6-10-17(13-15)20(16-8-4-3-5-9-16)24-21(26)23-18-11-12-19(25-2)22-14-18/h3-14,20H,1-2H3,(H2,23,24,26).
What are the key properties of 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea?
1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 363.49 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-pyridinyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 133216330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).